CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-595.601276
Energy at 298.15K	-595.613956
HF Energy	-595.601276
Nuclear repulsion energy	299.706011

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3004	21.88
2	A'	3143	3001	32.19
3	A'	3065	2926	32.06
4	A'	3065	2926	25.06
5	A'	3060	2921	33.53
6	A'	3056	2918	33.12
7	A'	3047	2910	20.71
8	A'	1508	1440	6.88
9	A'	1506	1438	4.17
10	A'	1495	1428	1.34
11	A'	1491	1424	1.04
12	A'	1482	1415	8.94
13	A'	1417	1353	3.48
14	A'	1414	1350	5.67
15	A'	1381	1318	3.25
16	A'	1312	1252	19.30
17	A'	1261	1204	27.27
18	A'	1131	1080	3.31
19	A'	1079	1031	4.41
20	A'	1071	1023	0.52
21	A'	1010	965	5.79
22	A'	922	880	3.04
23	A'	788	752	1.24
24	A'	711	679	0.56
25	A'	387	369	0.36
26	A'	306	292	0.73
27	A'	274	261	0.99
28	A'	106	101	0.29
29	A"	3154	3011	22.34
30	A"	3138	2996	51.74
31	A"	3114	2973	2.18
32	A"	3108	2968	14.91
33	A"	3092	2952	3.08
34	A"	1502	1434	10.07
35	A"	1495	1427	11.48
36	A"	1323	1263	0.45
37	A"	1266	1209	0.01
38	A"	1241	1185	0.01
39	A"	1073	1025	0.79
40	A"	1046	998	0.21
41	A"	873	834	0.05
42	A"	794	758	5.03
43	A"	752	718	3.16
44	A"	250	238	0.05
45	A"	244	233	0.03
46	A"	116	111	1.04
47	A"	64	61	0.49
48	A"	44	42	0.27

Unscaled Zero Point Vibrational Energy (zpe) 35659.0 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 34047.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31+G**

A	B	C
0.38523	0.03411	0.03228

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.711	2.551	0.000
H2	2.780	2.774	0.000
H3	1.253	3.001	0.854
H4	1.253	3.001	-0.854
C5	1.490	1.035	0.000
H6	1.964	0.599	-0.903
H7	1.964	0.599	0.903
S8	0.000	0.708	0.000
C9	-0.102	-0.808	0.000
H10	0.388	-1.232	-0.879
H11	0.388	-1.232	0.879
C12	-1.572	-1.262	0.000
H13	-2.065	-0.857	0.895
H14	-2.065	-0.857	-0.895
C15	-1.663	-2.788	0.000
H16	-1.165	-3.199	-0.854
H17	-1.165	-3.199	0.854
H18	-2.709	-3.098	0.000

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
C1		1.0916	1.0692	1.0692	1.5318	2.1654	2.1654	2.5143	3.8167	4.1028	4.1028	5.0309	5.1639	5.1639	6.3159	6.4853	6.4853	7.1726
H2	1.0916		1.7645	1.7645	2.1649	2.4922	2.4922	3.4629	4.5970	4.7475	4.7475	5.9344	6.1193	6.1193	7.1186	7.2084	7.2084	8.0377
H3	1.0692	1.7645		1.7085	2.1572	3.0604	2.5063	2.7490	4.1323	4.6558	4.3211	5.1847	5.0883	5.3804	6.5386	6.8708	6.6551	7.3232
H4	1.0692	1.7645	1.7085		2.1572	2.5063	3.0604	2.7490	4.1323	4.3211	4.6558	5.1847	5.3804	5.0883	6.5386	6.6551	6.8708	7.3232
C5	1.5318	2.1649	2.1572	2.1572		1.1089	1.1089	1.5251	2.4352	2.6695	2.6695	3.8270	4.1246	4.1246	4.9556	5.0698	5.0698	5.8918
H6	2.1654	2.4922	3.0604	2.5063	1.1089		1.8052	2.1639	2.6573	2.4155	3.0015	4.0955	4.6449	4.2831	5.0438	4.9207	5.2245	6.0263
H7	2.1654	2.4922	2.5063	3.0604	1.1089	1.8052		2.1639	2.6573	3.0015	2.4155	4.0955	4.2831	4.6449	5.0438	5.2245	4.9207	6.0263
S8	2.5143	3.4629	2.7490	2.7490	1.5251	2.1639	2.1639		1.5196	2.1655	2.1655	2.5202	2.7409	2.7409	3.8721	4.1657	4.1657	4.6721
C9	3.8167	4.5970	4.1323	4.1323	2.4352	2.6573	2.6573	1.5196		1.0926	1.0926	1.5377	2.1571	2.1571	2.5217	2.7524	2.7524	3.4700
H10	4.1028	4.7475	4.6558	4.3211	2.6695	2.4155	3.0015	2.1655	1.0926		1.7585	2.1481	3.0502	2.4814	2.7208	2.5063	3.0469	3.7214
H11	4.1028	4.7475	4.3211	4.6558	2.6695	3.0015	2.4155	2.1655	1.0926	1.7585		2.1481	2.4814	3.0502	2.7208	3.0469	2.5063	3.7214
C12	5.0309	5.9344	5.1847	5.1847	3.8270	4.0955	4.0955	2.5202	1.5377	2.1481	2.1481		1.0990	1.0990	1.5293	2.1555	2.1555	2.1601
H13	5.1639	6.1193	5.0883	5.3804	4.1246	4.6449	4.2831	2.7409	2.1571	3.0502	2.4814	1.0990		1.7894	2.1663	3.0580	2.5093	2.4978
H14	5.1639	6.1193	5.3804	5.0883	4.1246	4.2831	4.6449	2.7409	2.1571	2.4814	3.0502	1.0990	1.7894		2.1663	2.5093	3.0580	2.4978
C15	6.3159	7.1186	6.5386	6.5386	4.9556	5.0438	5.0438	3.8721	2.5217	2.7208	2.7208	1.5293	2.1663	2.1663		1.0701	1.0701	1.0911
H16	6.4853	7.2084	6.8708	6.6551	5.0698	4.9207	5.2245	4.1657	2.7524	2.5063	3.0469	2.1555	3.0580	2.5093	1.0701		1.7072	1.7674
H17	6.4853	7.2084	6.6551	6.8708	5.0698	5.2245	4.9207	4.1657	2.7524	3.0469	2.5063	2.1555	2.5093	3.0580	1.0701	1.7072		1.7674
H18	7.1726	8.0377	7.3232	7.3232	5.8918	6.0263	6.0263	4.6721	3.4700	3.7214	3.7214	2.1601	2.4978	2.4978	1.0911	1.7674	1.7674

picture of Ethyl propyl sulfide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.121	C1	C5	H7	109.121
C1	C5	S8	110.673	H2	C1	H3	109.486
H2	C1	H4	109.486	H2	C1	C5	110.096
H3	C1	H4	106.065	H3	C1	C5	110.810
H4	C1	C5	110.810	C5	S8	C9	106.231
H6	C5	H7	108.974	H6	C5	S8	109.463
H7	C5	S8	109.463	S8	C9	H10	110.934
S8	C9	H11	110.934	S8	C9	C12	111.042
C9	C12	H13	108.651	C9	C12	H14	108.651
C9	C12	C15	110.613	H10	C9	H11	107.161
H10	C9	C12	108.315	H11	C9	C12	108.315
C12	C15	H16	110.798	C12	C15	H17	110.798
C12	C15	H18	109.918	H13	C12	H14	109.002
H13	C12	C15	109.942	H14	C12	C15	109.942
H16	C15	H17	105.812	H16	C15	H18	109.719
H17	C15	H18	109.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.672
2	H	0.172
3	H	0.182
4	H	0.182
5	C	-0.223
6	H	0.187
7	H	0.187
8	S	-0.042
9	C	-0.318
10	H	0.186
11	H	0.186
12	C	-0.256
13	H	0.179
14	H	0.179
15	C	-0.631
16	H	0.165
17	H	0.165
18	H	0.171

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.007	-1.359	0.000	1.692
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.048	2.648	0.000
y	2.648	-47.959	0.000
z	0.000	0.000	-48.361

Traceless
	x	y	z
x	4.112	2.648	0.000
y	2.648	-1.754	0.000
z	0.000	0.000	-2.358

Polar
3z²-r²	-4.715
x²-y²	3.911
xy	2.648
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	13.038	2.239	0.000
y	2.239	12.895	0.000
z	0.000	0.000	9.823

<r²> (average value of r²) Å²

<r²>	353.065
(<r²>)^1/2	18.790

All results from a given calculation for C₅H₁₂S (Ethyl propyl sulfide)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12S (Ethyl propyl sulfide)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₂S (Ethyl propyl sulfide)